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Compare vibrational frequencies in CCCBDB for C10H8 (naphthalene)

QCISD/6-311G**

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 Ag 3217 3070   10 Ag   3060 Ag
2 Ag 3191 3044   13 Ag   3031 Ag
3 Ag 1651 1575   -2 Ag   1577 Ag
4 Ag 1500 1431   -29 Ag   1460 Ag
5 Ag 1426 1361   -15 Ag   1376 Ag
6 Ag 1189 1134   -11 Ag   1145 Ag
7 Ag 1048 1000   -25 Ag   1025 Ag
8 Ag 781 745   -13 Ag   758 Ag
9 Ag 517 493   -19 Ag   512 Ag
10 Au 895 854   -116 Au   970 Au
11 Au 825 787   -54 Au   841 Au
12 Au 477 455   -126 Au   581 Au
13 Au 181 172   -23 Au   195 Au
14 B1g 919 877   -66 B1g   943 B2g
15 B1g 719 686   -31 B1g   717 B2g
16 B1g 368 351   -35 B1g   386 B2g
17 B1u 3204 3057   -8 B1u   3065 B2u
18 B1u 3184 3038   -20 B1u   3058 B2u
19 B1u 1667 1590   -5 B1u   1595 B2u
20 B1u 1422 1356   -33 B1u   1389 B2u
21 B1u 1291 1231   -34 B1u   1265 B2u
22 B1u 1153 1100   -25 B1u   1125 B2u
23 B1u 803 766   13 B1u   753 B2u
24 B1u 360 343   -16 B1u   359 B2u
25 B2g 925 883   -97 B2g   980 B3g
26 B2g 835 797   -79 B2g   876 B3g
27 B2g 438 418   -352 B2g   770 B3g
28 B2g 224i 213i   -674 B2g   461 B3g
29 B2u 3216 3069   -21 B2u   3090 B3u
30 B2u 3188 3041   14 B2u   3027 B3u
31 B2u 1563 1491   -15 B2u   1506 B3u
32 B2u 1385 1322   -39 B2u   1361 B3u
33 B2u 1226 1170   -39 B2u   1209 B3u
34 B2u 1149 1096   -42 B2u   1138 B3u
35 B2u 1027 979   -29 B2u   1008 B3u
36 B2u 626 598   -20 B2u   618 B3u
37 B3g 3203 3056   -36 B3g   3092 B1g
38 B3g 3183 3037   -23 B3g   3060 B1g
39 B3g 1710 1632   8 B3g   1624 B1g
40 B3g 1502 1433   -5 B3g   1438 B1g
41 B3g 1269 1211   -28 B3g   1239 B1g
42 B3g 1178 1124   -34 B3g   1158 B1g
43 B3g 940 897   -38 B3g   935 B1g
44 B3g 515 491   -15 B3g   506 B1g
45 B3u 923 881   -77 B3u   958 B1u
46 B3u 774 739   -43 B3u   782 B1u
47 B3u 455 434   -42 B3u   476 B1u
48 B3u 166 158   -18 B3u   176 B1u
The calculated vibrational frequencies were scaled by 0.9541

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.